N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

C17H14BrFN4OS — CID 41237363

IUPACN-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)ccc1Br
InChIInChI=1S/C17H14BrFN4OS/c1-10-8-11(6-7-13(10)18)20-15(24)9-25-17-21-16(22-23-17)12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyYCQGHJABLLQSDE-UHFFFAOYSA-N
MW421.30 g/mol
LogP4.41
Rot. Bonds5

About N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 41237363) has the molecular formula C17H14BrFN4OS and a molecular weight of 421.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID41237363
Molecular FormulaC17H14BrFN4OS
Molecular Weight421.30 g/mol
Exact Mass420.01
IUPAC NameN-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1cc(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)ccc1Br
InChIInChI=1S/C17H14BrFN4OS/c1-10-8-11(6-7-13(10)18)20-15(24)9-25-17-21-16(22-23-17)12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23)
InChIKeyYCQGHJABLLQSDE-UHFFFAOYSA-N
XLogP4.41
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.30
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Related Compounds

N-(3-acetamidophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41219765
N-(3-fluorophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398319
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649733
2-[[5-(2-bromophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
CID 2087888
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 7770861
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2,4-oxadiazol-5-yl)acetamide
CID 52692800
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-2-phenylpyrazol-3-yl)acetamide
CID 7398826
N-(2-bromo-4-nitrophenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41237347
N-(3-chloro-2-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7398766
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 7398798
2-[[5-(3-fluoro-4-pyridinyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 71006327

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 41237363) is N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1cc(NC(=O)CSc2n[nH]c(-c3ccccc3F)n2)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is YCQGHJABLLQSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4OS/c1-10-8-11(6-7-13(10)18)20-15(24)9-25-17-21-16(22-23-17)12-4-2-3-5-14(12)19/h2-8H,9H2,1H3,(H,20,24)(H,21,22,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 421.30 g/mol, XLogP of 4.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 41237363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).